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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

NASA MSFC Lunar Surface Simulator (LSS): A Facility for Lunar Relevant Environment Testing

NASA will resume crewed visits to the lunar surface beginning in the mid-2020s. Environmental testing is essential to developing and validating the hardware that will enable a sustained presence on the lunar surface. Lunar dust is one of the most pressing challenges that threatens the longevity of mechanical systems as well as the health of astronauts living and working on the Moon. Facilities that allow large pieces of hardware to be exposed to both lunar dust and the temperature and vacuum of the lunar environment are invaluable to the agency as well as to the broader community of international, academic, and industry partners with which the agency collaborates. Marshall Space Flight Center has outfitted one of its largest thermal vacuum chambers with regolith simulant beds to create the Lunar Surface Simulator (LSS).

Relevant environment testing↗
DOE OSTI2012

A VUV Photoionization Study of the Combustion-Relevant Reaction of the Phenyl Radical (C6H5) with Propylene (C3H6) in a High Temperature Chemical Reactor

We studied the reaction of phenyl radicals (C6H5) with propylene (C3H6) exploiting a high temperature chemical reactor under combustion-like conditions (300 Torr, 1,200-1,500 K). The reaction products were probed in a supersonic beam by utilizing tunable vacuum ultraviolet (VUV) radiation from the Advanced Light Source and recording the photoionization efficiency (PIE) curves at mass-to-charge ratios of m/z = 118 (C9H10+) and m/z = 104 (C8H8+). Our results suggest that the methyl and atomic hydrogen losses are the two major reaction pathways with branching ratios of 86 10 percent and 14 10 percent. The isomer distributions were probed by fitting the recorded PIE curves with a linear combination of the PIE curves of the individual C9H10 and C8H8 isomers. Styrene (C6H5C2H3) was found to be the exclusive product contributing to m/z = 104 (C8H8+), whereas 3-phenylpropene, cis-1-phenylpropene, and 2-phenylpropene with branching ratios of 96 4 percent, 3 3 percent, and 1 1 percent could account for signal at m/z = 118 (C9H10+). Although searched for carefully, no evidence of the bicyclic indane molecule could be provided. The reaction mechanisms and branching ratios are explained in terms of electronic structure calculations nicely agreeing with a recent crossed molecular beam study on this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Field‐Relevant Degradation Mechanisms in Metal Halide Perovskite Modules

Field testing, failure analysis, and understanding of degradation mechanisms are essential to advancing metal halide perovskite (MHP) photovoltaic (PV) technology toward commercialization. Here, we present performance data from up to 1 year of outdoor testing of MHP modules in Golden, Colorado. The module encapsulation architecture and encapsulant materials have a significant impact on module reliability, with modules containing a polyolefin elastomer (POE) in addition to a desiccated polyisobutylene (PIB) edge seal outlasting modules with only a PIB edge seal or PIB blanket. Nondestructive and destructive characterization of the field-tested modules points to module scribes and interfaces as areas of potential mechanical weakness and chemical migration, resulting in shunt pathways and increased series resistance. Finally, indoor accelerated stress testing with light and elevated temperatures is performed, demonstrating failure with similar scribe degradation signatures as compared to the field-tested modules. In conclusion, under both outdoor testing and light and elevated temperature conditions, electrochemical corrosion between the copper electrode and the mobile iodine ions appeared dominant, with a significant progression at the scribes that is speculated to result from an interplay between the initial laser damage and joule heating from enhanced ion diffusion under bias.

14 SOLAR ENERGY↗
DOE OSTI2020

Economizing on Precious Metals in Three‐Way Catalysts: Thermally Stable and Highly Active Single‐Atom Rhodium on Ceria for NO Abatement under Dry and Industrially Relevant Conditions**

Abstract We show for the first time that atomically dispersed Rh cations on ceria, prepared by a high‐temperature atom‐trapping synthesis, are the active species for the (CO+NO) reaction. This provides a direct link with the organometallic homogeneous Rh I complexes capable of catalyzing the dry (CO+NO) reaction. The thermally stable Rh cations in 0.1 wt % Rh 1 /CeO 2 achieve full NO conversion with a turn‐over‐frequency (TOF) of around 330 h −1 per Rh atom at 120 °C. Under dry conditions, the main product above 100 °C is N 2 with N 2 O being the minor product. The presence of water promotes low‐temperature activity of 0.1 wt % Rh 1 /CeO 2 . In the wet stream, ammonia and nitrogen are the main products above 120 °C. The uniformity of Rh ions on the support, allows us to detect the intermediates of (CO+NO) reaction via IR measurements on Rh cations on zeolite and ceria. We also show that NH 3 formation correlates with the water gas shift (WGS) activity of the material and detect the formation of Rh hydride species spectroscopically.

Khivantsev, Konstantin↗
DOE OSTI2015

Combined Spectroscopic and Electrochemical Detection of a NiI•••H–N Bonding Interaction with Relevance to Electrocatalytic H2 Production

The [Ni(PR2NR’2)2]2+ family of complexes are exceptionally active catalysts for proton reduction to H2. In this manuscript, we explore the first protonation step of the proposed catalytic cycle by using a catalytically inactive NiI complex possessing a sterically demanding variation of the ligand. Due to the paramagnetic nature of the NiI oxidation state, the protonated NiI intermediate has been characterized through a combination of cyclic voltammetry, ENDOR, and HYSCORE spectroscopy. Both the electrochemical and spectroscopic studies indicate that the NiI complex is protonated at a pendant amine that is endo to Ni, which suggests the presence of an intramolecular NiI•••HN bonding interaction. Using density functional theory, the proton was found to hydrogen bond to three doubly-occupied, localized molecular orbitals: the 3dxz, 3dz2, and 3dyz orbitals of nickel. These studies provide the first direct experimental evidence for this critical catalytic intermediate, and implications for catalytic H2 production are discussed. Research was supported by the Max Planck Society (EPR, ENDOR, and HYSCORE spectroscopy, computational studies), and as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (electrochemistry, NMR spectroscopy). Pacific Northwest National Laboratory is operated by Battelle for DOE.

electrocatalysis↗
DOE OSTI2017

Phylogenetic relationships and phylogeography of relevant lineages within the complex Campanulaceae family in Macaronesia

Abstract Macaronesia has long been recognized as a natural model for studying evolutionary processes in plant diversification. Several studies have attempted to focus on single lineages, and few have covered the diversification of a family across all the archipelagos. We used a comprehensive sample to clarify the phylogenetic relationships and the biogeographic history of the Macaronesian Campanulaceae. Hypotheses related to the colonization of these archipelagos will be used to examine the diversification patterns of different lineages. We sequenced the ITS region and six cp DNA markers ( atpB , matK , petD , rbcL , trnL‐F , and psbA‐trnH ) from 10 Campanulaceae species, including seven endemic species in Macaronesia. The phylogeny of these taxa was reconstructed using maximum parsimony, maximum likelihood, and Bayesian inference. To study the relationships within each lineage, haplotype networks were calculated using NeighborNet and TCS algorithms. Moreover, data were combined with fossil information to construct time‐calibrated trees for the Macaronesian Campanulaceae species. The phylogenetic analyses are largely congruent with current taxon circumscriptions, and all the endemic genera formed monophyletic clades, namely Azorina in Azores; Musschia in Madeira; and Campanula in Cape Verde. The Azorina clade and the Cape Verde endemic Campanula may share a common ancestor in North Africa, and the divergence was dated ca. 12.3 million years ago (Mya). The divergence of the Musschia clade began in the Pliocene ca. 3.4 Mya. Moreover, several examples of intraspecific variation were revealed among the native species with a clear geographic structured patterns, suggesting that cryptic diversity might exist within the native Macaronesian Campanulaceae when compared to the close mainland taxa (e.g., Campanula erinus , Trachelium caeruleum ), but additional studies are needed to support the molecular data. This study highlights the power of combining data (e.g., phylogeny and divergence times, with species distribution data) for testing diversification hypotheses within the unique Macaronesian flora, providing useful information for future conservation efforts.

Menezes, Tiago↗
DOE OSTI2019

Total Recoverable Aluminum: Not Totally Relevant for Water Quality Standards

Abstract A large water quality data set, representing more than 100 surface-water locations sampled from 2007 to 2017 in the Los Alamos area of New Mexico, USA's Pajarito Plateau, was assembled to evaluate Al concentrations in unfiltered and filtered samples. Aluminum concentrations often exceeded United States Environmental Protection Agency (USEPA) and New Mexico ambient water quality criteria (AWQC), regardless of filter size and sample location. However, AWQC are based on laboratory toxicity studies using soluble Al salts and do not reflect natural conditions in Pajarito Plateau surface waters. The plateau is predominately covered by glassy and recrystallized volcanic ashes (e.g., Bandelier Tuff) containing colloidal to sand-sized aluminosilicates. Samples from natural background drainages and areas downstream of developed regions exhibited similar Al concentrations, suggesting that AWQC exceedances are caused by naturally elevated Al concentrations. Solubility calculations indicated that most samples were oversaturated with respect to amorphous Al(OH)3(s). Therefore, AWQC exceedances are likely artifacts of the “total recoverable” sample preparation, which includes acidification and partial digestion, thereby liberating nonbioavailable Al from aluminosilicates. Accordingly, Al concentrations were strongly associated with suspended sediment concentrations (SSCs), implying that aluminosilicates in suspended sediment contributed to AWQC exceedances and Al oversaturation. Solid-phase particle characterization, using X-ray diffraction (XRD) and scanning electron microscopy with electron dispersive spectroscopy (SEM/EDS) did not identify potentially bioavailable amorphous Al(OH)3(s) in any sample tested. Thus, current sample collection and analysis protocols should not be used to evaluate attainment of Al AWQC on the Pajarito Plateau or locations where aluminosilicates are substantial contributors to total recoverable Al. A sample preparation method (e.g., pH 4 extraction) capable of differentiating nonbioavailable and bioavailable forms of Al is recommended. Otherwise, current New Mexico and USEPA sample preparation approaches will continue to generate artifactual AWQC exceedances in surface waters that contain aluminosilicates. Integr Environ Assess Manag 2019;00:1–14. © 2019 SETAC

Ryan, Adam C.↗
DOE OSTI2013

Effect of SO 2 on oxidation of metallic materials in CO 2 /H 2 O-rich gases relevant to oxyfuel environments: Effect of SO 2 on oxidation of metallic materials

In an oxyfuel plant, heat exchanging metallic components will be exposed to a flue gas that contains substantially higher contents of CO2, water vapor, and SO2 than conventionalflue gases. In the present study, the oxidation behavior of the martensitic steel P92 was studied in CO2-and/or H2O-rich gas mixtures with and without addition of SO2. For this purpose, the corrosion of P92 at 550 8C up to 1000 h in Ar–H2O–SO2, Ar–CO2–SO2, Ar–CO2–O2–SO2 and simulated oxyfuel gas (Ar–CO2–H2O–O2–SO2) was compared with the behavior in selected SO2-free gases. The oxidation kinetics were estimated by a number of methods such as optical microscopy, scanning electron microscopy with energy and wave length dispersive X-ray analysis, glow discharge optical emission spectroscopy, X-ray diffraction as well as transmission electron microscopy. The experimental results revealed that the effect of SO2 addition on the materials behavior substantially differed, depending on the prevailing base gas atmosphere. The various types of corrosion attack affected by SO2 could not be explained by solely comparing equilibrium activities of the gas atmospheres with thermodynamic stabilities of possible corrosion products. The results were found to be strongly affected by relative rates of reactions of the various gas species occurring within the frequently porous corrosion scales as well as at the scale/gas-and scale/alloy interfaces.Whereas SO2 addition to Ar–CO2 resulted in formation of an external mixed oxide/sulflde layer, the presence of SO2 in oxyfuel gas and in Ar–H2O–SO2 resulted in Fe-sulflde formation near the interface between inner and outer oxide layer as well as Cr-sulflde formation in the alloy. In the latter gases, the presence of SO2 seemed to have no dramatic effect on oxide scale growth rates.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Molecular basis and biological relevance of bacterial and plant pinoresinol/lariciresinol reductase specificities

A bacterial pinoresinol/lariciresinol reductase (PLR) homolog named NrPinZ was obtained from a Novosphingobium rhizosphaerae sp. LY bacterial strain, with NrPinZ being part of its 5-step biochemical system catabolizing pinoresinol into coniferyl aldehyde and vanillin. Recombinant NrPinZ reduces racemic 8–8′ furanofuran lignans [(±)-pinoresinols, medioresinols, and syringaresinols] with similar overall catalytic efficiencies. In those reductions, only one of the two furan ring systems is reduced. Two other bacterial PLR homologs, NaPinZ and SlPinZ, from N. aromaticivorans F199 and Sphingobium lignivorans SYK-6, respectively, had comparable substrate versatilities and catalytic efficacies. Plant PLR homologs, by comparison, are either enantiospecific, enantioselective, or variants thereof, being able to reduce either one or both furan rings. For example, a recombinant enantioselective PLR (PLR_Tp2) from western red cedar (Thuja plicata) preferentially reduces both (+)-pinoresinol furan rings to afford (−)-secoisolariciresinol. BoltZ-2 modeling of NrPinZ and PLR_Tp2, together with substrate docking of (+)- and (−)-pinoresinols, medioresinols, and syringaresinols, was very instructive. The NrPinZ active site P1/P2 sub-pockets allow for both racemic forms to be catabolized. Conversely, the smaller P1 pocket in PLR_Tp2 preferentially positions (+)-pinoresinol for downstream metabolism into (−)-secoisolariciresinol, thereby providing a biochemical explanation for the different stereochemical outcomes. NrPinZ, NaPinZ, and SlPinZ, catalyzing substrate versatile catabolism of both racemic forms, may have important ramifications for gymnosperm and angiosperm lignin and lignan biodegradation, including its evolutionary significance and potential in enzyme engineering.

Boltz-2 molecular modeling↗
DOE OSTI2025

Functional Relevance of CASP16 Nucleic Acid Predictions as Evaluated by Structure Providers

ABSTRACT Accurate biomolecular structure prediction enables the prediction of mutational effects, the speculation of function based on predicted structural homology, the analysis of ligand binding modes, experimental model building, and many other applications. Such algorithms to predict essential functional and structural features remain out of reach for biomolecular complexes containing nucleic acids. Here, we report a quantitative and qualitative evaluation of nucleic acid structures for the CASP16 blind prediction challenge by 12 of the experimental groups who provided nucleic acid targets. Blind predictions accurately model secondary structure and some aspects of tertiary structure, including reasonable global folds for some complex RNAs; however, predictions often lack accuracy in the regions of highest functional importance. All models have inaccuracies in non‐canonical regions where, for example, the nucleic‐acid backbone bends, deviating from an A‐form helix geometry, or a base forms a non‐standard hydrogen bond (not a Watson‐Crick base pair). These bends and non‐canonical interactions are integral to forming functionally important regions such as RNA enzymatic active sites. Additionally, the modeling of conserved and functional interfaces between nucleic acids and ligands, proteins, or other nucleic acids remains poor. For some targets, the experimental structures may not represent the only structure the biomolecular complex occupies in solution or in its functional life cycle, posing a future challenge for the community.

Biochemistry & Molecular Biology↗
DOE OSTI2020

Infrastructure-Relevant Storms of the Last Century

Historical extreme storm events are widely used to make Probable Maximum Precipitation (PMP) estimates, which form the cornerstone of large water management infrastructure safety. Past studies suggest that extreme precipitation processes can be sensitive to land surface feedback and the planetary warming trend, which makes the future safety of large infrastructures questionable given the projected changes in land cover and temperature in the coming decades. In this study, a numerical modeling framework was employed to reconstruct 10 extreme storms over CONUS that occurred during the past 100 years, which are used by the engineering profession for PMP estimation for large infrastructures such as dams. Results show that the correlation in daily rainfall for such reconstruction can range between 0.4 and 0.7, while the correlation for maximum 3-day accumulation (a standard period used in infrastructure design) is always above 0.5 for post-1948 storms. This suggests that current numerical modeling and reanalysis data allow us to reconstruct big storms after 1948 with acceptable accuracy. For storms prior to 1948, however, reconstruction of storms shows inconsistency with observations. Our study indicates that numerical modeling and data may not have advanced to a sufficient level to understand how such old storms (pre-1948) may behave in future warming and land cover conditions. However, the infrastructure community can certainly rely on the use of model reconstructed extreme storms of the 1948-present period to reassess safety of our large water infrastructures under assumed changes in temperature and land cover.

Chen, Xiaodong↗
DOE OSTI2018

Geometric constraints on the space of N = 2 SCFTs. Part I: physical constraints on relevant deformations

We initiate a systematic study of four dimensional N = 2 superconformal field theories (SCFTs) based on the analysis of their Coulomb branch geometries. Because these SCFTs are not uniquely characterized by their scale-invariant Coulomb branch geometries we also need information on their deformations. We construct all inequivalent such deformations preserving N = 2 supersymmetry and additional physical consistency conditions in the rank 1 case. These not only include all the ones previously predicted by S-duality, but also 16 additional deformations satisfying all the known N = 2 low energy consistency conditions. All but two of these additonal deformations have recently been identified with new rank 1 SCFTs; these identifications are briefly reviewed. Some novel ingredients which are important for this study include: a discussion of RG-flows in the presence of a moduli space of vacua; a classification of local N = 2 supersymmetry-preserving deformations of unitary N = 2 SCFTs; and an analysis of charge normalizations and the Dirac quantization condition on Coulomb branches. With this being said, this paper is the first in a series of three. The second paper [1] gives the details of the explicit construction of the Coulomb branch geometries discussed here, while the third [2] discusses the computation of central charges of the associated SCFTs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Extrapolating Contaminant Effects from Individuals to Populations: A Case Study on Nanoparticle Toxicity to Daphnia Fed Environmentally Relevant Food Levels

Ecological risk assessment (ERA) is charged with assessing the likelihood a chemical will have adverse environmental or ecological effects. When assessing the risk of a potential contaminant to biological organisms, ecologists are most concerned with the sustainability of populations of organisms, rather than protecting every individual. However, ERA most commonly relies on data on the effect of a potential contaminant on individuals because these experiments are more feasible than costly population-level exposures. In this work, we address the challenge of extrapolating these individual-level results to predict population-level effects. Previous per-capita population growth rate estimates calculated from individual-level exposures of Daphnia pulicaria to silver nanoparticles (AgNPs) at different food rations predict a critical daily food requirement for daphnid populations exposed to 200 μg/L AgNPs to avoid extinction. To test this, we exposed daphnid populations to the same AgNP concentration at three different food inputs, with the lowest ration close to the extinction threshold predicted from data on individuals. The two populations with the higher food inputs persisted, and the population with the lowest food input went extinct after 50 days but did persist through two generations. Further, we demonstrate that we can extrapolate between these levels of biological organization by parameterizing an individual-level biomass model with data on individuals’ response to AgNPs and using these parameters to predict the outcome for control and AgNP-exposed populations. Key to successful extrapolation is careful modeling of temporal changes in resource density, driven by both the experimental protocols and feedback from the consumer. The implication for ecotoxicology is that estimates of extinction thresholds based on studies of individuals may be reliable predictors of population outcomes, but only with careful treatment of resource dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Texture analysis of small renal cell carcinomas at MDCT for predicting relevant histologic and protein biomarkers

Purpose: To assess CT texture features of small renal cell carcinomas (≤ 4cm) for association with key pathologic features including protein biomarkers. Methods: Quantitative CT texture analysis (CTTA) of small renal cancers (≤ 4cm) was performed on non-contrast and portal venous phase abdominal MDCT scans with an ROI drawn at the largest cross-sectional diameter of the tumor using commercially available software. Texture parameters including mean pixel attenuation, the standard deviation (SD) of the pixel distribution histogram, entropy, the mean of positive pixels, the skewness (i.e., asymmetry) of the pixel histogram, kurtosis (i.e., peakness) of the pixel histogram, and the percentage of positive pixels were correlated with pathologic data from surgical resection, including histology and nuclear grade, as well as microarray analysis in a subset (n = 40) including Ki67 index, CRP, and neovascularization (CD105/CD31). Results: Portal venous phase images were available in 249 patients (105 women, 144 men; mean age, 56.7 years) with tumors ≤ 4cm (mean, median, range, ± SD; 2.66, 2.60, 0.3–4.0 ± 0.85 cm). CT texture features of standard deviation, mean of the positive pixels, and entropy of the pixel histogram were significantly associated with histologic cell type (clear vs. non-clear; p < 0.001). Entropy and mean of the positive pixels also showed an association with nuclear grade, although not statistically significant. In the microarray analysis subset, kurtosis of the pixel histogram was associated with CD105/CD31 (p = 0.05). SD also showed some association with CD 105 positivity (p = 0.02) and CAIX expression (p = 0.01). Non-contrast CT images were available in 174 patients (72 women, 102 men; mean age, 57.5 years). Although the association with histology was not as strong as on the portal venous phase, in the subset of patients with microarray data, SD was found to correlate with CRP (p = 0.08), kurtosis with CRP (p = 0.004), CD105/CD31 (p = 0.002), and with Ki 67 index (p < 0.001). Conclusion: CT texture features were significantly associated with important histopathologic features in small renal cancers. These non-invasive measures can be performed retrospectively and may provide useful information when determining follow-up and treatment of small renal cancers.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

In situ X-ray and IR probes relevant to Earth science at the Advanced Light Source at Lawrence Berkeley Laboratory

Access to synchrotron X-ray facilities has become an important aspect for many disciplines in experimental Earth science. This is especially important for studies that rely on probing samples in situ under natural conditions different from the ones found at the surface of the Earth. The non-ambient condition Earth science program at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, offers a variety of tools utilizing the infra-red and hard X-ray spectrum that allow Earth scientists to probe Earth and environmental materials at variable conditions of pressure, stress, temperature, atmospheric composition, and humidity. These facilities are important tools for the user community in that they offer not only considerable capacity (non-ambient condition diffraction) but also complementary (IR spectroscopy, microtomography), and in some cases unique (Laue microdiffraction) instruments. The availability of the ALS’ in situ probes to the Earth science community grows especially critical during the ongoing dark time of the Advanced Photon Source in Chicago, which massively reduces available in situ synchrotron user time in North America.

58 GEOSCIENCES↗